2-(4-fluorophenyl)ethan-1-ol

• ChemBase编号: 3325
• 分子式: C8H9FO
• 平均质量: 140.1548632
• 单一同位素质量: 140.06374313
• SMILES: OCCc1ccc(F)cc1
• Canonical SMILES: OCCc1ccc(cc1)F
• InChI: InChI=1S/C8H9FO/c9-8-3-1-7(2-4-8)5-6-10/h1-4,10H,5-6H2
• InChIKey: MWUVGXCUHWKQJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)ethan-1-ol
• IUPAC传统名: 4-fluorophenethyl alcohol
• 别名: 4-氟苯乙醇; 2-(4-氟苯基)乙醇; 对氟苯乙醇; 4-Fluorophenethyl Alcohol; 1-Fluoro-4-(2-hydroxyethyl)benzene; 4-Fluorophenethyl alcohol; 2-(4-Fluorophenyl)ethanol; 2-(4-fluorophenyl)ethan-1-ol; 2-(4-Fluorophenyl)ethanol; 4-Fluorophenethyl alcohol; 2-(4-Fluorophenyl)ethan-1-ol; 4-Fluorophenethyl alcohol 97%

登记号

• CAS号: 7589-27-7
• EC号: 231-499-5
• MDL号: MFCD00002898
• Beilstein号: 2354310
• PubChem SID: 46505077; 160966766; 24849410; 24870833
• PubChem CID: 82068

理论计算性质

JChem

• Acid pKa: 15.887388
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.6372592
• LogD (pH = 7.4): 1.6372592
• Log P: 1.6372592
• 摩尔折射率: 37.8453 cm^3
• 极化性: 14.2177725 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.62
• LOG S: -1.66
• 溶解度: 3.10e+00 g/l

分子性质

理化性质

• 沸点: 110°C/20mm; 110-117°C/20mm; 118°C/20mm
• 闪点: 104°C; 104°C(219°F); 186.8 °F; 86 °C
• 密度: 1.121; 1.121 g/mL at 25 °C(lit.)
• 折射率: 1.5065; 1.507; 1.509; n20/D 1.506; n20/D 1.507(lit.)
• 疏水性(logP): 1.476

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319
• GHS警示性声明: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

产品相关信息

• 纯度: ≥97.0% (HPLC); 95%; 97%
• 级别: purum
• 线性分子式: FC6H4CH2CH2OH

详细说明

DrugBank - DB03669

Drug information: experimental

Sigma Aldrich - 154172

包装
5, 10, 50 g in glass bottle